Neutron scattering data for Ba2ScReO6 and Ba2YReO6
Neutron scattering data for Ba2ScReO6 and Ba2YReO6, including the INS data collected on SEQUOIA and the diffraction data collected on POWGEN and HB1A.
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Materials Data on Ba2YReO6 by Materials Project
YBa2ReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.04 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Y–O bond lengths are 2.25 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Re–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom.
36 MATERIALS SCIENCE↗